7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine

C13H21N — CID 142233577

IUPAC7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine
SMILESCC1=CC(CC(C)(C)C)=NC(C)=CC1
InChIInChI=1S/C13H21N/c1-10-6-7-11(2)14-12(8-10)9-13(3,4)5/h7-8H,6,9H2,1-5H3
InChIKeyWAQLHZZVQKSXLL-UHFFFAOYSA-N
MW191.32 g/mol
LogP4.12
Rot. Bonds1

About 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine

7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine (PubChem CID 142233577) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine
PubChem CID142233577
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine
SMILESCC1=CC(CC(C)(C)C)=NC(C)=CC1
InChIInChI=1S/C13H21N/c1-10-6-7-11(2)14-12(8-10)9-13(3,4)5/h7-8H,6,9H2,1-5H3
InChIKeyWAQLHZZVQKSXLL-UHFFFAOYSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine?
The IUPAC name of 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine (CID 142233577) is 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine?
The canonical SMILES for 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine is CC1=CC(CC(C)(C)C)=NC(C)=CC1.
What is the InChIKey of 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine?
The InChIKey is WAQLHZZVQKSXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-10-6-7-11(2)14-12(8-10)9-13(3,4)5/h7-8H,6,9H2,1-5H3.
What are the key properties of 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine?
7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine has a molecular weight of 191.32 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-2,5-dimethyl-4H-azepine is sourced from PubChem (CID 142233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).